benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate

C17H21N3O4 — CID 171855602

IUPACbenzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESNNc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H21N3O4/c18-20-14-8-6-13(7-9-14)16(22)15(21)10-19-17(23)24-11-12-4-2-1-3-5-12/h1-9,15-16,20-22H,10-11,18H2,(H,19,23)
InChIKeyCAGGXKMDQCKSKR-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.29
Rot. Bonds7

About benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855602) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855602
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namebenzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESNNc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H21N3O4/c18-20-14-8-6-13(7-9-14)16(22)15(21)10-19-17(23)24-11-12-4-2-1-3-5-12/h1-9,15-16,20-22H,10-11,18H2,(H,19,23)
InChIKeyCAGGXKMDQCKSKR-UHFFFAOYSA-N
XLogP1.29
TPSA116.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[3-(6-hydrazinyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855731
benzyl N-[3-(4-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856238
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454
benzyl N-[3-(3-anilinophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856903
benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
CID 171856951
benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate
CID 171856680
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate (CID 171855602) is benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate is NNc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is CAGGXKMDQCKSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c18-20-14-8-6-13(7-9-14)16(22)15(21)10-19-17(23)24-11-12-4-2-1-3-5-12/h1-9,15-16,20-22H,10-11,18H2,(H,19,23).
What are the key properties of benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 331.37 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).